[1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C26H23N3O4 — CID 55508630

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)c1
InChIInChI=1S/C26H23N3O4/c1-16-7-6-9-21(15-16)27-23(30)18(3)32-26(31)20-13-11-19(12-14-20)24-28-29-25(33-24)22-10-5-4-8-17(22)2/h4-15,18H,1-3H3,(H,27,30)
InChIKeyQVRLRNWRWGZAAM-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.20
Rot. Bonds6

About [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 55508630) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID55508630
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)c1
InChIInChI=1S/C26H23N3O4/c1-16-7-6-9-21(15-16)27-23(30)18(3)32-26(31)20-13-11-19(12-14-20)24-28-29-25(33-24)22-10-5-4-8-17(22)2/h4-15,18H,1-3H3,(H,27,30)
InChIKeyQVRLRNWRWGZAAM-UHFFFAOYSA-N
XLogP5.20
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate with MolForge

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Related Compounds

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 55508690
N-(3-benzamidophenyl)-4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55797169
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519033
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 55508630) is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is Cc1cccc(NC(=O)C(C)OC(=O)c2ccc(-c3nnc(-c4ccccc4C)o3)cc2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is QVRLRNWRWGZAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-7-6-9-21(15-16)27-23(30)18(3)32-26(31)20-13-11-19(12-14-20)24-28-29-25(33-24)22-10-5-4-8-17(22)2/h4-15,18H,1-3H3,(H,27,30).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 441.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 55508630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).